1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea

C24H32N6OS — CID 142682145

IUPAC1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea
SMILESCCN1CCC(CCNC(=O)Nc2nc3ccc(N(C)c4ccc(C)cc4)nc3s2)CC1
InChIInChI=1S/C24H32N6OS/c1-4-30-15-12-18(13-16-30)11-14-25-23(31)28-24-26-20-9-10-21(27-22(20)32-24)29(3)19-7-5-17(2)6-8-19/h5-10,18H,4,11-16H2,1-3H3,(H2,25,26,28,31)
InChIKeyLGMURYPZRVBGKJ-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.01
Rot. Bonds7

About 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea

1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea (PubChem CID 142682145) has the molecular formula C24H32N6OS and a molecular weight of 452.63 g/mol. Its IUPAC name is 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea
PubChem CID142682145
Molecular FormulaC24H32N6OS
Molecular Weight452.63 g/mol
Exact Mass452.24
IUPAC Name1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea
SMILESCCN1CCC(CCNC(=O)Nc2nc3ccc(N(C)c4ccc(C)cc4)nc3s2)CC1
InChIInChI=1S/C24H32N6OS/c1-4-30-15-12-18(13-16-30)11-14-25-23(31)28-24-26-20-9-10-21(27-22(20)32-24)29(3)19-7-5-17(2)6-8-19/h5-10,18H,4,11-16H2,1-3H3,(H2,25,26,28,31)
InChIKeyLGMURYPZRVBGKJ-UHFFFAOYSA-N
XLogP5.01
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
The IUPAC name of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea (CID 142682145) is 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
The canonical SMILES for 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea is CCN1CCC(CCNC(=O)Nc2nc3ccc(N(C)c4ccc(C)cc4)nc3s2)CC1.
What is the InChIKey of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
The InChIKey is LGMURYPZRVBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6OS/c1-4-30-15-12-18(13-16-30)11-14-25-23(31)28-24-26-20-9-10-21(27-22(20)32-24)29(3)19-7-5-17(2)6-8-19/h5-10,18H,4,11-16H2,1-3H3,(H2,25,26,28,31).
What are the key properties of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea has a molecular weight of 452.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]urea is sourced from PubChem (CID 142682145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).